2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene

C28H34NO2S+ — CID 91506617

IUPAC2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCCC12c3c(sc4ccccc34)-c3cccc[n+]3C1(C)C2C(C)COC(C)=CC(C)OC
InChIInChI=1S/C28H34NO2S/c1-7-28-24-21-12-8-9-14-23(21)32-25(24)22-13-10-11-15-29(22)27(28,5)26(28)18(2)17-31-20(4)16-19(3)30-6/h8-16,18-19,26H,7,17H2,1-6H3/q+1
InChIKeyXHXRNKJFZJVUMD-UHFFFAOYSA-N
MW448.65 g/mol
LogP6.45
Rot. Bonds7

About 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene

2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene (PubChem CID 91506617) has the molecular formula C28H34NO2S+ and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene.

Molecular Properties

Compound Name2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
PubChem CID91506617
Molecular FormulaC28H34NO2S+
Molecular Weight448.65 g/mol
Exact Mass448.23
IUPAC Name2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCCC12c3c(sc4ccccc34)-c3cccc[n+]3C1(C)C2C(C)COC(C)=CC(C)OC
InChIInChI=1S/C28H34NO2S/c1-7-28-24-21-12-8-9-14-23(21)32-25(24)22-13-10-11-15-29(22)27(28,5)26(28)18(2)17-31-20(4)16-19(3)30-6/h8-16,18-19,26H,7,17H2,1-6H3/q+1
InChIKeyXHXRNKJFZJVUMD-UHFFFAOYSA-N
XLogP6.45
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
CID 69428032
3-Ethyl-3-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
CID 123191162
7,7-Diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123404941
2,4-Dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
CID 123542690
3-Ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
CID 123686221
10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123837605
3,3-Dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
CID 123840876
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 163712504
N-(1-benzothiophen-3-ylmethyl)-N-ethyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 164030170
2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
CID 170001024
1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
CID 170124073
2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
CID 170129410

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
The IUPAC name of 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene (CID 91506617) is 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene.
What is the SMILES notation for 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
The canonical SMILES for 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene is CCC12c3c(sc4ccccc34)-c3cccc[n+]3C1(C)C2C(C)COC(C)=CC(C)OC.
What is the InChIKey of 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
The InChIKey is XHXRNKJFZJVUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO2S/c1-7-28-24-21-12-8-9-14-23(21)32-25(24)22-13-10-11-15-29(22)27(28,5)26(28)18(2)17-31-20(4)16-19(3)30-6/h8-16,18-19,26H,7,17H2,1-6H3/q+1.
What are the key properties of 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene has a molecular weight of 448.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene is sourced from PubChem (CID 91506617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).